CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102525_p0 (2673)

Formula C₃₀H₃₁N₃O

MW 449.59

InChIKey VJUXBLWRJQYXEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 6.3161

PSA 45.23

MR 142.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.25428

PM7_Total_Energy_ev -4956.54542

PM7_Electronic_Energy_ev -47971.37797

PM7_Dipole_Debye 4.46837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 469.91

PM7_COSMO_Volue_cubic_ang 570.77

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.1614432694700176

OPENEYE_Name (3,5-dimethylphenyl)-[(2~{S},4~{S})-2-phenyl-4-(4-quinolylmethylamino)-1-piperidyl]methanone

SMILES c1ccc(cc1)C2CC(CCN2C(=O)c3cc(cc(c3)C)C)NCc4ccnc5c4cccc5

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1c1ccccc1)NCc1ccnc2c1cccc2

InChI 1/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3

InChI_3D 1S/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3/t26-,29-/m0/s1

AuxInfo 1/0/N:28,29,1,3,4,2,5,7,8,6,9,10,23,14,25,13,11,12,24,30,19,20,17,18,16,27,15,21,26,22,31,33,32,34/E:(1,2)(4,5)(8,9)(17,18)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s17s24;s23s24;s19;s20;s18;d14s21;s22s25s26;s27s30;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;/rC:5.7142,-5.3811,0;;5.3792,-4.4388,0;5.0701,-6.1461,0;0,1.0089,0;.8707,-.4993,0;4.3901,-4.2597,0;4.081,-5.967,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;3.736,-5.0229,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;2.014,-4.7111,0;1.724,-3.0004,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;6.2062,-5.4701,0;-.4326,-.2506,0;5.7029,-4.0577,0;5.2397,-6.6164,0;-.4338,1.2576,0;.8712,-.9993,0;4.2227,-3.7886,0;3.759,-6.3495,0;.8707,2.0185,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;2.0127,-5.2111,0;1.5565,-2.5293,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;

Duplicates CHEMBL102525_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p0.sdf

Formula	C₃₀H₃₁N₃O
MW	449.59
InChIKey	VJUXBLWRJQYXEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	6.3161
PSA	45.23
MR	142.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.25428
PM7_Total_Energy_ev	-4956.54542
PM7_Electronic_Energy_ev	-47971.37797
PM7_Dipole_Debye	4.46837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	469.91
PM7_COSMO_Volue_cubic_ang	570.77
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.1614432694700176
OPENEYE_Name	(3,5-dimethylphenyl)-[(2~{S},4~{S})-2-phenyl-4-(4-quinolylmethylamino)-1-piperidyl]methanone
SMILES	c1ccc(cc1)C2CC(CCN2C(=O)c3cc(cc(c3)C)C)NCc4ccnc5c4cccc5
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1c1ccccc1)NCc1ccnc2c1cccc2
InChI	1/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3
InChI_3D	1S/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3/t26-,29-/m0/s1
AuxInfo	1/0/N:28,29,1,3,4,2,5,7,8,6,9,10,23,14,25,13,11,12,24,30,19,20,17,18,16,27,15,21,26,22,31,33,32,34/E:(1,2)(4,5)(8,9)(17,18)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s17s24;s23s24;s19;s20;s18;d14s21;s22s25s26;s27s30;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;/rC:5.7142,-5.3811,0;;5.3792,-4.4388,0;5.0701,-6.1461,0;0,1.0089,0;.8707,-.4993,0;4.3901,-4.2597,0;4.081,-5.967,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;3.736,-5.0229,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;2.014,-4.7111,0;1.724,-3.0004,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;6.2062,-5.4701,0;-.4326,-.2506,0;5.7029,-4.0577,0;5.2397,-6.6164,0;-.4338,1.2576,0;.8712,-.9993,0;4.2227,-3.7886,0;3.759,-6.3495,0;.8707,2.0185,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;2.0127,-5.2111,0;1.5565,-2.5293,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;
Duplicates	CHEMBL102525_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p0.sdf